CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

Conformer 1 (CS trans)

Jump to S1C2

Energy calculated at BLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-191.925358
Energy at 298.15K
HF Energy	-191.925358
Nuclear repulsion energy	102.492130

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3140	3123	5.74	72.99	0.52	0.69
2	A'	3085	3068	2.40	108.48	0.29	0.45
3	A'	3053	3037	6.66	87.02	0.09	0.17
4	A'	2771	2755	101.76	119.63	0.30	0.46
5	A'	1684	1675	241.67	78.79	0.40	0.57
6	A'	1615	1606	2.19	40.84	0.12	0.21
7	A'	1420	1412	9.83	7.35	0.43	0.60
8	A'	1353	1345	4.96	21.26	0.32	0.48
9	A'	1269	1262	2.01	12.00	0.17	0.29
10	A'	1138	1132	37.91	12.49	0.60	0.75
11	A'	897	892	22.62	1.49	0.02	0.04
12	A'	557	554	3.73	7.42	0.18	0.30
13	A'	316	314	9.15	1.40	0.33	0.50
14	A"	1006	1001	15.68	0.19	0.75	0.86
15	A"	990	985	0.99	2.43	0.75	0.86
16	A"	965	960	36.79	2.77	0.75	0.86
17	A"	594	591	9.07	0.52	0.75	0.86
18	A"	164	163	3.94	0.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13008.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12937.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311+G(3df,2p)

A	B	C
1.59591	0.15328	0.13984

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.147	-0.749
C2	0.000	0.721
C3	1.211	1.300
O4	-1.217	-1.337
H5	0.818	-1.315
H6	-0.922	1.302
H7	1.339	2.380
H8	2.120	0.699

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4771	2.4581	1.2214	1.1184	2.1926	3.4638	2.6901
C2	1.4771		1.3423	2.3905	2.1941	1.0901	2.1321	2.1205
C3	2.4581	1.3423		3.5845	2.6448	2.1331	1.0875	1.0903
O4	1.2214	2.3905	3.5845		2.0355	2.6547	4.5108	3.9097
H5	1.1184	2.1941	2.6448	2.0355		3.1428	3.7319	2.3988
H6	2.1926	1.0901	2.1331	2.6547	3.1428		2.5051	3.1018
H7	3.4638	2.1321	1.0875	4.5108	3.7319	2.5051		1.8538
H8	2.6901	2.1205	1.0903	3.9097	2.3988	3.1018	1.8538

picture of Acrolein state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.271	C1	C2	H6	116.511
C2	C1	O4	124.447	C2	C1	H5	114.715
C2	C3	H7	122.331	C2	C3	H8	120.970
C3	C2	H6	122.218	O4	C1	H5	120.838
H7	C3	H8	116.699

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.279
2	C	0.056
3	C	-0.363
4	O	-0.544
5	H	0.114
6	H	0.143
7	H	0.163
8	H	0.151

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.519	2.234	0.000	3.367
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.295	-2.681	0.000
y	-2.681	-24.594	0.000
z	0.000	0.000	-25.308

Traceless
	x	y	z
x	-0.344	-2.681	0.000
y	-2.681	0.707	0.000
z	0.000	0.000	-0.364

Polar
3z²-r²	-0.727
x²-y²	-0.701
xy	-2.681
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.004	1.859	0.000
y	1.859	7.718	0.000
z	0.000	0.000	4.256

<r²> (average value of r²) Å²

<r²>	84.742
(<r²>)^1/2	9.206

Conformer 2 (CS cis)

Jump to S1C1

Energy calculated at BLYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-191.921635
Energy at 298.15K
HF Energy	-191.921635
Nuclear repulsion energy	103.824586

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3150	3133	2.53	58.89	0.63	0.77
2	A'	3072	3055	10.35	172.62	0.16	0.28
3	A'	3061	3044	9.43	35.33	0.35	0.52
4	A'	2791	2776	151.53	191.54	0.31	0.47
5	A'	1700	1690	95.97	16.54	0.71	0.83
6	A'	1594	1586	84.48	68.52	0.17	0.28
7	A'	1403	1396	39.74	9.71	0.36	0.53
8	A'	1388	1380	1.46	8.43	0.20	0.33
9	A'	1285	1278	3.22	21.87	0.26	0.41
10	A'	1049	1043	4.23	3.75	0.66	0.80
11	A'	895	890	61.70	7.35	0.10	0.18
12	A'	665	662	8.88	0.70	0.75	0.86
13	A'	276	275	6.39	3.89	0.33	0.49
14	A"	1003	998	13.22	2.62	0.75	0.86
15	A"	993	988	19.13	2.15	0.75	0.86
16	A"	980	975	13.53	1.04	0.75	0.86
17	A"	535	532	8.59	1.10	0.75	0.86
18	A"	148	147	5.62	0.37	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12994.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12922.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311+G(3df,2p)

A	B	C
0.76782	0.20239	0.16017

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	-0.888	-0.301
C2	0.000	0.894
C3	1.339	0.803
O4	-0.503	-1.461
H5	-1.981	-0.073
H6	-0.499	1.864
H7	1.973	1.687
H8	1.827	-0.170

Atom - Atom Distances (Å)

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.4891	2.4859	1.2215	1.1162	2.2002	3.4841	2.7183
C2	1.4891		1.3419	2.4078	2.2041	1.0910	2.1264	2.1141
C3	2.4859	1.3419		2.9187	3.4333	2.1219	1.0875	1.0887
O4	1.2215	2.4078	2.9187		2.0270	3.3248	4.0047	2.6639
H5	1.1162	2.2041	3.4333	2.0270		2.4388	4.3277	3.8089
H6	2.2002	1.0910	2.1219	3.3248	2.4388		2.4784	3.0897
H7	3.4841	2.1264	1.0875	4.0047	4.3277	2.4784		1.8622
H8	2.7183	2.1141	1.0887	2.6639	3.8089	3.0897	1.8622

picture of Acrolein state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.743	C1	C2	H6	116.171
C2	C1	O4	125.019	C2	C1	H5	114.803
C2	C3	H7	121.813	C2	C3	H8	120.511
C3	C2	H6	121.086	O4	C1	H5	120.178
H7	C3	H8	117.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.197
2	C	0.093
3	C	-0.325
4	O	-0.561
5	H	0.127
6	H	0.129
7	H	0.165
8	H	0.174

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.331	2.775	0.000	2.795
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.952	-0.595	0.000
y	-0.595	-27.027	0.000
z	0.000	0.000	-25.274

Traceless
	x	y	z
x	5.199	-0.595	0.000
y	-0.595	-3.914	0.000
z	0.000	0.000	-1.285

Polar
3z²-r²	-2.569
x²-y²	6.076
xy	-0.595
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.207	0.732	0.000
y	0.732	7.030	0.000
z	0.000	0.000	4.238

<r²> (average value of r²) Å²

<r²>	76.801
(<r²>)^1/2	8.764

All results from a given calculation for CH₂CHCHO (Acrolein)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for CH₂CHCHO (Acrolein)